2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid

C10H12N2O6 — CID 12968596

IUPAC2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN1C(=O)C=CC1=O)CC(=O)O
InChIInChI=1S/C10H12N2O6/c13-7-1-2-8(14)12(7)4-3-11(5-9(15)16)6-10(17)18/h1-2H,3-6H2,(H,15,16)(H,17,18)
InChIKeyYXZKLBWQSVZIDK-UHFFFAOYSA-N
MW256.21 g/mol
LogP-1.62
Rot. Bonds7

About 2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid

2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid (PubChem CID 12968596) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid
PubChem CID12968596
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN1C(=O)C=CC1=O)CC(=O)O
InChIInChI=1S/C10H12N2O6/c13-7-1-2-8(14)12(7)4-3-11(5-9(15)16)6-10(17)18/h1-2H,3-6H2,(H,15,16)(H,17,18)
InChIKeyYXZKLBWQSVZIDK-UHFFFAOYSA-N
XLogP-1.62
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid (CID 12968596) is 2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid is O=C(O)CN(CCN1C(=O)C=CC1=O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid?
The InChIKey is YXZKLBWQSVZIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c13-7-1-2-8(14)12(7)4-3-11(5-9(15)16)6-10(17)18/h1-2H,3-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid?
2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid has a molecular weight of 256.21 g/mol, XLogP of -1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 12968596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).